PubChemLite - Schembl14129792 (C25H20ClN3O4S)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CS3)O)CC4=CC(=CC(=C4)Cl)OCC5=CC=CC=C5

InChI

InChI=1S/C25H20ClN3O4S/c26-18-10-17(11-19(12-18)33-15-16-4-2-1-3-5-16)13-29-8-7-28-14-20(24-27-6-9-34-24)22(30)23(31)21(28)25(29)32/h1-6,9-12,14,31H,7-8,13,15H2

InChIKey

CYVBFVAPEJRPTE-UHFFFAOYSA-N

Compound name

2-[(3-chloro-5-phenylmethoxyphenyl)methyl]-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	494.09358	215.5
[M+Na]+	516.07552	225.4
[M-H]-	492.07902	224.6
[M+NH4]+	511.12012	221.8
[M+K]+	532.04946	217.0
[M+H-H2O]+	476.08356	204.9
[M+HCOO]-	538.08450	222.5
[M+CH3COO]-	552.10015	223.2
[M+Na-2H]-	514.06097	213.0
[M]+	493.08575	221.0
[M]-	493.08685	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.09358

215.5

[M+Na]+

516.07552

225.4

[M-H]-

492.07902

224.6

[M+NH4]+

511.12012

221.8

[M+K]+

532.04946

217.0

[M+H-H2O]+

476.08356

204.9

[M+HCOO]-

538.08450

222.5

[M+CH3COO]-

552.10015

223.2

[M+Na-2H]-

514.06097

213.0

[M]+

493.08575

221.0

[M]-

493.08685

221.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl14129792

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe